REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1tr0_1_S DATA FIRST_RESID 3 DATA SEQUENCE TRTPKLVKHT LLTRFKDEIT REQIDNYIND YTNLLDLIPS MKSFNWGTDL DATA SEQUENCE GMESAELNRG YTHAFESTFE SKSGLQEYLD SAALAAFAEG FLPTLSQRLV DATA SEQUENCE IDYFLY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.706 174.700 0.010 0.000 1.109 3 T CA 0.000 62.105 62.100 0.008 0.000 1.349 3 T CB 0.000 68.873 68.868 0.008 0.000 0.612 4 R N 1.025 121.532 120.500 0.012 0.000 2.641 4 R HA 0.567 4.907 4.340 0.000 0.000 0.269 4 R C -0.328 175.982 176.300 0.016 0.000 1.074 4 R CA -0.602 55.506 56.100 0.014 0.000 1.133 4 R CB 0.264 30.575 30.300 0.018 0.000 1.029 4 R HN 0.696 nan 8.270 nan 0.000 0.488 5 T N 4.178 118.741 114.554 0.016 0.000 2.963 5 T HA 0.237 4.587 4.350 0.000 0.000 0.343 5 T C -1.803 172.912 174.700 0.025 0.000 1.146 5 T CA -1.261 60.850 62.100 0.019 0.000 1.016 5 T CB 0.933 69.810 68.868 0.016 0.000 1.046 5 T HN 0.483 nan 8.240 nan 0.000 0.496 6 P HA 0.311 nan 4.420 nan 0.000 0.272 6 P C -0.560 176.775 177.300 0.058 0.000 1.223 6 P CA -0.634 62.497 63.100 0.051 0.000 0.784 6 P CB 0.892 32.629 31.700 0.061 0.000 0.923 7 K N 2.076 122.520 120.400 0.072 0.000 2.267 7 K HA 0.308 4.628 4.320 0.000 0.000 0.282 7 K C -0.135 176.600 176.600 0.224 0.000 1.078 7 K CA -0.275 56.066 56.287 0.090 0.000 0.903 7 K CB -0.398 32.062 32.500 -0.067 0.000 1.111 7 K HN 0.378 nan 8.250 nan 0.000 0.475 8 L N 3.602 124.922 121.223 0.161 0.000 2.439 8 L HA 0.265 4.605 4.340 0.000 0.000 0.269 8 L C -0.186 176.757 176.870 0.122 0.000 1.179 8 L CA -0.806 54.106 54.840 0.121 0.000 0.828 8 L CB 0.902 42.986 42.059 0.042 0.000 1.106 8 L HN 0.269 nan 8.230 nan 0.000 0.467 9 V N 2.299 122.224 119.914 0.018 0.000 2.417 9 V HA 0.323 4.443 4.120 0.000 0.000 0.291 9 V C -0.057 175.970 176.094 -0.111 0.000 1.024 9 V CA -0.679 61.532 62.300 -0.149 0.000 0.861 9 V CB 1.689 33.393 31.823 -0.198 0.000 0.985 9 V HN 0.576 nan 8.190 nan 0.000 0.436 10 K N 3.592 123.791 120.400 -0.334 0.000 2.206 10 K HA 0.397 4.717 4.320 0.000 0.000 0.264 10 K C -0.604 175.807 176.600 -0.316 0.000 0.967 10 K CA -0.361 55.683 56.287 -0.405 0.000 0.844 10 K CB 0.725 32.744 32.500 -0.803 0.000 1.099 10 K HN 0.797 nan 8.250 nan 0.000 0.441 11 H N 3.154 122.146 119.070 -0.129 0.000 2.685 11 H HA 0.377 4.933 4.556 0.000 0.000 0.307 11 H C -1.099 174.271 175.328 0.071 0.000 1.017 11 H CA -0.503 55.549 56.048 0.007 0.000 1.237 11 H CB 0.926 30.775 29.762 0.145 0.000 1.409 11 H HN 0.567 nan 8.280 nan 0.000 0.488 12 T N 6.556 121.045 114.554 -0.108 0.000 2.779 12 T HA 0.242 4.592 4.350 0.000 0.000 0.280 12 T C -0.489 174.163 174.700 -0.079 0.000 0.987 12 T CA -0.618 61.465 62.100 -0.028 0.000 0.966 12 T CB 1.059 70.014 68.868 0.144 0.000 0.933 12 T HN 0.432 nan 8.240 nan 0.000 0.442 13 L N 5.366 126.614 121.223 0.042 0.000 2.333 13 L HA 0.652 4.992 4.340 0.000 0.000 0.280 13 L C -1.416 175.623 176.870 0.283 0.000 1.004 13 L CA -0.538 54.404 54.840 0.170 0.000 0.820 13 L CB 0.781 43.041 42.059 0.335 0.000 1.247 13 L HN 0.569 nan 8.230 nan 0.000 0.416 14 L N 4.561 125.851 121.223 0.111 0.000 2.329 14 L HA 0.753 5.093 4.340 0.000 0.000 0.279 14 L C -0.053 176.968 176.870 0.252 0.000 1.014 14 L CA -0.562 54.315 54.840 0.061 0.000 0.814 14 L CB 1.971 43.783 42.059 -0.412 0.000 1.257 14 L HN 0.752 nan 8.230 nan 0.000 0.424 15 T N -0.158 114.648 114.554 0.420 0.000 2.906 15 T HA 0.595 4.945 4.350 0.000 0.000 0.295 15 T C -0.724 174.078 174.700 0.171 0.000 1.075 15 T CA -0.951 61.296 62.100 0.245 0.000 1.005 15 T CB 2.695 71.499 68.868 -0.108 0.000 1.136 15 T HN 0.627 nan 8.240 nan 0.000 0.498 16 R N 1.230 121.666 120.500 -0.107 0.000 2.599 16 R HA 0.617 4.957 4.340 0.000 0.000 0.295 16 R C -1.410 174.673 176.300 -0.361 0.000 0.963 16 R CA -0.862 55.147 56.100 -0.153 0.000 0.883 16 R CB 1.146 31.356 30.300 -0.149 0.000 1.171 16 R HN 0.629 nan 8.270 nan 0.000 0.450 17 F N 2.413 122.373 119.950 0.016 0.000 2.379 17 F HA 0.356 4.883 4.527 0.000 0.000 0.332 17 F C 0.844 176.620 175.800 -0.040 0.000 1.096 17 F CA -0.414 57.555 58.000 -0.052 0.000 1.105 17 F CB 0.969 39.942 39.000 -0.044 0.000 1.189 17 F HN 0.244 nan 8.300 nan 0.000 0.515 18 K N 1.466 121.924 120.400 0.097 0.000 2.527 18 K HA -0.069 4.251 4.320 0.000 0.000 0.278 18 K C 0.248 176.893 176.600 0.075 0.000 0.981 18 K CA 0.158 56.475 56.287 0.049 0.000 1.009 18 K CB 0.367 32.876 32.500 0.014 0.000 0.895 18 K HN 0.583 nan 8.250 nan 0.000 0.493 19 D N 2.472 122.899 120.400 0.045 0.000 2.182 19 D HA -0.143 4.497 4.640 0.000 0.000 0.201 19 D C 1.142 177.467 176.300 0.041 0.000 0.986 19 D CA 1.396 55.424 54.000 0.046 0.000 0.847 19 D CB 0.168 40.985 40.800 0.028 0.000 0.942 19 D HN 0.510 nan 8.370 nan 0.000 0.467 20 E N 0.037 120.257 120.200 0.032 0.000 2.204 20 E HA -0.032 4.318 4.350 0.000 0.000 0.194 20 E C 0.461 177.079 176.600 0.030 0.000 0.989 20 E CA 0.326 56.741 56.400 0.026 0.000 0.824 20 E CB 0.136 29.847 29.700 0.018 0.000 0.756 20 E HN 0.250 nan 8.360 nan 0.000 0.477 21 I N 2.681 123.275 120.570 0.041 0.000 2.618 21 I HA -0.010 4.160 4.170 0.000 0.000 0.284 21 I C 0.830 176.953 176.117 0.009 0.000 1.146 21 I CA 0.210 61.530 61.300 0.033 0.000 1.425 21 I CB -0.030 38.002 38.000 0.053 0.000 1.383 21 I HN 0.071 nan 8.210 nan 0.000 0.562 22 T N 3.653 118.207 114.554 0.001 0.000 2.874 22 T HA 0.265 4.615 4.350 0.000 0.000 0.281 22 T C 1.282 175.964 174.700 -0.030 0.000 0.994 22 T CA -0.693 61.404 62.100 -0.004 0.000 1.015 22 T CB 1.682 70.551 68.868 0.002 0.000 1.028 22 T HN 0.623 nan 8.240 nan 0.000 0.523 23 R N 0.447 120.941 120.500 -0.010 0.000 2.119 23 R HA -0.182 4.158 4.340 0.000 0.000 0.246 23 R C 2.076 178.366 176.300 -0.015 0.000 1.146 23 R CA 2.050 58.147 56.100 -0.005 0.000 0.962 23 R CB -0.275 30.039 30.300 0.023 0.000 0.863 23 R HN 0.863 nan 8.270 nan 0.000 0.442 24 E N -0.057 120.136 120.200 -0.012 0.000 2.046 24 E HA -0.186 4.164 4.350 0.000 0.000 0.190 24 E C 2.161 178.740 176.600 -0.035 0.000 0.982 24 E CA 1.046 57.437 56.400 -0.016 0.000 0.800 24 E CB 0.039 29.731 29.700 -0.014 0.000 0.756 24 E HN 0.486 nan 8.360 nan 0.000 0.449 25 Q N 0.265 120.048 119.800 -0.028 0.000 2.096 25 Q HA -0.170 4.170 4.340 0.000 0.000 0.204 25 Q C 2.260 178.285 176.000 0.041 0.000 0.982 25 Q CA 1.244 57.041 55.803 -0.009 0.000 0.850 25 Q CB -0.094 28.685 28.738 0.068 0.000 0.901 25 Q HN 0.329 nan 8.270 nan 0.000 0.422 26 I N 0.824 121.358 120.570 -0.059 0.000 2.202 26 I HA -0.259 3.911 4.170 0.000 0.000 0.242 26 I C 1.652 177.743 176.117 -0.044 0.000 1.091 26 I CA 0.950 62.143 61.300 -0.178 0.000 1.368 26 I CB -0.260 37.425 38.000 -0.526 0.000 1.058 26 I HN 0.134 nan 8.210 nan 0.000 0.410 27 D N 0.978 121.358 120.400 -0.033 0.000 2.123 27 D HA -0.176 4.465 4.640 0.000 0.000 0.196 27 D C 1.911 178.207 176.300 -0.007 0.000 0.992 27 D CA 1.223 55.223 54.000 0.001 0.000 0.833 27 D CB -0.481 40.334 40.800 0.024 0.000 0.954 27 D HN 0.292 nan 8.370 nan 0.000 0.455 28 N N -0.086 118.588 118.700 -0.043 0.000 2.120 28 N HA -0.144 4.596 4.740 0.000 0.000 0.188 28 N C 1.946 177.399 175.510 -0.095 0.000 1.024 28 N CA 0.690 53.679 53.050 -0.102 0.000 0.852 28 N CB -0.607 37.764 38.487 -0.194 0.000 1.003 28 N HN 0.395 nan 8.380 nan 0.000 0.424 29 Y N 1.208 121.537 120.300 0.048 0.000 2.224 29 Y HA -0.011 4.539 4.550 0.000 0.000 0.289 29 Y C 2.314 178.247 175.900 0.056 0.000 1.146 29 Y CA 0.576 58.750 58.100 0.124 0.000 1.182 29 Y CB -0.135 38.487 38.460 0.270 0.000 0.983 29 Y HN 0.010 nan 8.280 nan 0.000 0.524 30 I N -0.113 120.539 120.570 0.136 0.000 2.252 30 I HA -0.313 3.857 4.170 0.000 0.000 0.245 30 I C 1.759 177.856 176.117 -0.033 0.000 1.102 30 I CA 0.963 62.258 61.300 -0.008 0.000 1.385 30 I CB -0.378 37.478 38.000 -0.239 0.000 1.064 30 I HN 0.290 nan 8.210 nan 0.000 0.414 31 N N 1.014 119.708 118.700 -0.009 0.000 2.104 31 N HA -0.190 4.550 4.740 0.000 0.000 0.190 31 N C 1.402 176.878 175.510 -0.056 0.000 1.024 31 N CA 1.446 54.492 53.050 -0.008 0.000 0.853 31 N CB -0.496 37.992 38.487 0.001 0.000 1.008 31 N HN 0.328 nan 8.380 nan 0.000 0.424 32 D N -0.115 120.260 120.400 -0.043 0.000 2.144 32 D HA -0.145 4.495 4.640 0.000 0.000 0.199 32 D C 1.787 177.863 176.300 -0.373 0.000 0.984 32 D CA 0.672 54.626 54.000 -0.076 0.000 0.834 32 D CB -0.468 40.418 40.800 0.143 0.000 0.955 32 D HN 0.430 nan 8.370 nan 0.000 0.465 33 Y N 1.099 120.925 120.300 -0.790 0.000 2.145 33 Y HA -0.245 4.305 4.550 0.000 0.000 0.286 33 Y C 2.383 177.660 175.900 -1.039 0.000 1.145 33 Y CA 1.244 58.553 58.100 -1.319 0.000 1.148 33 Y CB 0.136 37.952 38.460 -1.073 0.000 0.981 33 Y HN -0.051 nan 8.280 nan 0.000 0.507 34 T N 0.143 114.378 114.554 -0.532 0.000 2.788 34 T HA -0.232 4.118 4.350 0.000 0.000 0.268 34 T C 1.429 175.955 174.700 -0.290 0.000 1.044 34 T CA 1.552 63.400 62.100 -0.420 0.000 1.139 34 T CB -0.543 68.348 68.868 0.038 0.000 0.867 34 T HN 0.351 nan 8.240 nan 0.000 0.454 35 N N 0.984 119.553 118.700 -0.219 0.000 2.272 35 N HA -0.042 4.698 4.740 0.000 0.000 0.185 35 N C 1.592 177.005 175.510 -0.162 0.000 1.014 35 N CA 0.766 53.727 53.050 -0.149 0.000 0.870 35 N CB -0.525 37.896 38.487 -0.110 0.000 0.975 35 N HN 0.382 nan 8.380 nan 0.000 0.433 36 L N -0.156 120.920 121.223 -0.245 0.000 2.187 36 L HA -0.168 4.172 4.340 0.000 0.000 0.213 36 L C 2.166 178.983 176.870 -0.087 0.000 1.100 36 L CA 0.599 55.345 54.840 -0.157 0.000 0.765 36 L CB -0.464 41.503 42.059 -0.153 0.000 0.904 36 L HN 0.309 nan 8.230 nan 0.000 0.437 37 L N -0.026 121.115 121.223 -0.137 0.000 2.043 37 L HA -0.298 4.042 4.340 0.000 0.000 0.212 37 L C 2.216 179.064 176.870 -0.036 0.000 1.075 37 L CA 1.722 56.517 54.840 -0.074 0.000 0.752 37 L CB -0.370 41.654 42.059 -0.058 0.000 0.891 37 L HN 0.328 nan 8.230 nan 0.000 0.432 38 D N -0.504 119.872 120.400 -0.040 0.000 2.183 38 D HA -0.123 4.517 4.640 0.000 0.000 0.203 38 D C 2.138 178.431 176.300 -0.012 0.000 0.969 38 D CA 0.884 54.870 54.000 -0.022 0.000 0.842 38 D CB 0.145 40.931 40.800 -0.024 0.000 0.957 38 D HN 0.236 nan 8.370 nan 0.000 0.484 39 L N -0.365 120.849 121.223 -0.016 0.000 2.446 39 L HA 0.216 4.556 4.340 0.000 0.000 0.219 39 L C 0.429 177.311 176.870 0.019 0.000 1.116 39 L CA 0.258 55.095 54.840 -0.005 0.000 0.844 39 L CB 0.357 42.404 42.059 -0.019 0.000 0.970 39 L HN -0.021 nan 8.230 nan 0.000 0.457 40 I N 1.268 121.865 120.570 0.045 0.000 2.464 40 I HA 0.181 4.351 4.170 0.000 0.000 0.277 40 I C -1.536 174.639 176.117 0.096 0.000 1.040 40 I CA -1.507 59.853 61.300 0.101 0.000 1.153 40 I CB 1.835 39.963 38.000 0.213 0.000 1.274 40 I HN -0.187 nan 8.210 nan 0.000 0.469 41 P HA -0.141 nan 4.420 nan 0.000 0.222 41 P C 1.404 178.748 177.300 0.072 0.000 1.147 41 P CA 1.077 64.210 63.100 0.054 0.000 0.790 41 P CB 0.113 31.838 31.700 0.041 0.000 0.780 42 S N -1.926 113.853 115.700 0.131 0.000 2.481 42 S HA -0.001 4.469 4.470 0.000 0.000 0.231 42 S C 1.039 175.747 174.600 0.179 0.000 0.996 42 S CA -0.050 58.261 58.200 0.184 0.000 0.942 42 S CB -0.908 62.439 63.200 0.245 0.000 0.768 42 S HN 0.091 nan 8.310 nan 0.000 0.520 43 M N 1.815 121.454 119.600 0.064 0.000 2.188 43 M HA 0.238 4.718 4.480 0.000 0.000 0.354 43 M C 0.407 176.561 176.300 -0.243 0.000 1.342 43 M CA -0.300 54.809 55.300 -0.319 0.000 1.117 43 M CB 0.757 33.207 32.600 -0.250 0.000 1.670 43 M HN -0.049 nan 8.290 nan 0.000 0.466 44 K N 1.884 122.083 120.400 -0.334 0.000 2.276 44 K HA 0.193 4.513 4.320 0.000 0.000 0.198 44 K C 0.304 176.816 176.600 -0.146 0.000 1.052 44 K CA 0.571 56.749 56.287 -0.182 0.000 0.984 44 K CB 0.298 32.707 32.500 -0.151 0.000 0.836 44 K HN 0.799 nan 8.250 nan 0.000 0.490 45 S N -0.948 114.639 115.700 -0.188 0.000 2.588 45 S HA 0.652 5.122 4.470 0.000 0.000 0.269 45 S C -1.451 173.134 174.600 -0.025 0.000 1.157 45 S CA -0.979 57.167 58.200 -0.089 0.000 0.824 45 S CB 1.518 64.667 63.200 -0.085 0.000 1.126 45 S HN 0.077 nan 8.310 nan 0.000 0.464 46 F N 1.496 121.368 119.950 -0.131 0.000 2.607 46 F HA 0.642 5.169 4.527 0.000 0.000 0.322 46 F C -1.489 174.302 175.800 -0.015 0.000 1.176 46 F CA -0.309 57.631 58.000 -0.100 0.000 0.977 46 F CB 1.470 40.403 39.000 -0.111 0.000 1.242 46 F HN 0.785 nan 8.300 nan 0.000 0.465 47 N N 5.909 124.222 118.700 -0.644 0.000 2.284 47 N HA 0.433 5.173 4.740 0.000 0.000 0.289 47 N C -1.903 173.266 175.510 -0.567 0.000 1.179 47 N CA -0.399 52.356 53.050 -0.492 0.000 0.774 47 N CB 2.849 41.163 38.487 -0.289 0.000 1.548 47 N HN 0.758 nan 8.380 nan 0.000 0.473 48 W N 0.066 121.058 121.300 -0.512 0.000 3.075 48 W HA 0.778 5.438 4.660 0.000 0.000 0.334 48 W C -1.176 175.181 176.519 -0.271 0.000 1.243 48 W CA -0.913 56.180 57.345 -0.420 0.000 1.170 48 W CB 0.900 30.162 29.460 -0.331 0.000 1.452 48 W HN 0.597 nan 8.180 nan 0.000 0.572 49 G N 0.563 109.215 108.800 -0.247 0.000 2.606 49 G HA2 0.619 4.579 3.960 0.000 0.000 0.300 49 G HA3 0.619 4.579 3.960 0.000 0.000 0.300 49 G C -1.443 173.379 174.900 -0.130 0.000 1.360 49 G CA -0.337 44.532 45.100 -0.385 0.000 0.783 49 G HN 0.811 nan 8.290 nan 0.000 0.484 50 T N -1.932 112.513 114.554 -0.183 0.000 2.908 50 T HA 0.540 4.890 4.350 0.000 0.000 0.290 50 T C -0.627 173.994 174.700 -0.133 0.000 1.034 50 T CA -0.512 61.466 62.100 -0.203 0.000 1.010 50 T CB 1.998 70.729 68.868 -0.228 0.000 1.068 50 T HN 0.606 nan 8.240 nan 0.000 0.481 51 D N 1.082 121.423 120.400 -0.098 0.000 2.662 51 D HA -0.070 4.570 4.640 0.000 0.000 0.237 51 D C 0.925 177.197 176.300 -0.047 0.000 1.154 51 D CA 0.089 54.060 54.000 -0.048 0.000 0.861 51 D CB 0.135 40.929 40.800 -0.010 0.000 1.146 51 D HN 0.579 nan 8.370 nan 0.000 0.518 52 L N 3.481 124.677 121.223 -0.046 0.000 2.465 52 L HA 0.100 4.440 4.340 0.000 0.000 0.224 52 L C 1.969 178.824 176.870 -0.025 0.000 1.145 52 L CA 0.541 55.356 54.840 -0.042 0.000 0.834 52 L CB -0.472 41.558 42.059 -0.048 0.000 0.944 52 L HN 0.818 nan 8.230 nan 0.000 0.451 53 G N -0.159 108.631 108.800 -0.016 0.000 2.160 53 G HA2 -0.321 3.639 3.960 0.000 0.000 0.244 53 G HA3 -0.321 3.639 3.960 0.000 0.000 0.244 53 G C 0.612 175.507 174.900 -0.007 0.000 1.022 53 G CA 0.511 45.606 45.100 -0.007 0.000 0.741 53 G HN 0.358 nan 8.290 nan 0.000 0.508 54 M N -0.440 119.153 119.600 -0.011 0.000 2.382 54 M HA 0.253 4.733 4.480 0.000 0.000 0.247 54 M C 0.775 177.071 176.300 -0.007 0.000 1.104 54 M CA 0.386 55.680 55.300 -0.010 0.000 1.030 54 M CB 0.319 32.909 32.600 -0.015 0.000 1.424 54 M HN 0.155 nan 8.290 nan 0.000 0.486 55 E N 0.541 120.739 120.200 -0.003 0.000 2.239 55 E HA 0.261 4.611 4.350 0.000 0.000 0.261 55 E C -0.441 176.161 176.600 0.003 0.000 1.016 55 E CA -0.355 56.045 56.400 -0.000 0.000 0.882 55 E CB 1.286 30.987 29.700 0.002 0.000 1.190 55 E HN -0.102 nan 8.360 nan 0.000 0.415 56 S N 0.253 115.955 115.700 0.004 0.000 2.642 56 S HA -0.044 4.426 4.470 0.000 0.000 0.308 56 S C 1.203 175.808 174.600 0.010 0.000 1.255 56 S CA 0.408 58.611 58.200 0.006 0.000 1.057 56 S CB 0.295 63.499 63.200 0.006 0.000 0.785 56 S HN 0.566 nan 8.310 nan 0.000 0.500 57 A N 4.320 127.145 122.820 0.009 0.000 2.024 57 A HA -0.114 4.206 4.320 0.000 0.000 0.220 57 A C 2.066 179.659 177.584 0.015 0.000 1.164 57 A CA 1.574 53.618 52.037 0.011 0.000 0.643 57 A CB -0.400 18.606 19.000 0.009 0.000 0.806 57 A HN 0.951 nan 8.150 nan 0.000 0.451 58 E N 0.531 120.739 120.200 0.015 0.000 2.371 58 E HA -0.036 4.314 4.350 0.000 0.000 0.194 58 E C 1.687 178.304 176.600 0.028 0.000 1.012 58 E CA 0.494 56.905 56.400 0.018 0.000 0.860 58 E CB -0.607 29.101 29.700 0.014 0.000 0.811 58 E HN 0.613 nan 8.360 nan 0.000 0.502 59 L N 2.088 123.327 121.223 0.028 0.000 2.201 59 L HA -0.129 4.211 4.340 0.000 0.000 0.212 59 L C 2.211 179.115 176.870 0.055 0.000 1.105 59 L CA 1.444 56.304 54.840 0.033 0.000 0.775 59 L CB -0.650 41.422 42.059 0.021 0.000 0.913 59 L HN 0.238 nan 8.230 nan 0.000 0.440 60 N N 0.030 118.771 118.700 0.068 0.000 2.515 60 N HA -0.164 4.576 4.740 0.000 0.000 0.185 60 N C 0.187 175.815 175.510 0.196 0.000 1.109 60 N CA 0.146 53.267 53.050 0.118 0.000 0.903 60 N CB -0.016 38.533 38.487 0.104 0.000 0.969 60 N HN 0.097 nan 8.380 nan 0.000 0.450 61 R N -0.248 120.323 120.500 0.119 0.000 3.525 61 R HA -0.163 4.177 4.340 0.000 0.000 0.276 61 R C 1.130 177.398 176.300 -0.053 0.000 1.116 61 R CA 0.903 57.056 56.100 0.089 0.000 0.745 61 R CB -2.667 27.750 30.300 0.195 0.000 1.185 61 R HN 0.655 nan 8.270 nan 0.000 0.454 62 G N -1.884 106.883 108.800 -0.054 0.000 2.225 62 G HA2 -0.402 3.558 3.960 0.000 0.000 0.254 62 G HA3 -0.402 3.558 3.960 0.000 0.000 0.254 62 G C 0.077 174.875 174.900 -0.170 0.000 0.988 62 G CA 0.464 45.475 45.100 -0.148 0.000 0.625 62 G HN 0.409 nan 8.290 nan 0.000 0.527 63 Y N 1.547 121.867 120.300 0.033 0.000 2.377 63 Y HA 0.393 4.943 4.550 0.000 0.000 0.330 63 Y C 2.066 178.006 175.900 0.067 0.000 1.108 63 Y CA 0.785 58.916 58.100 0.051 0.000 1.308 63 Y CB 1.287 39.776 38.460 0.047 0.000 1.216 63 Y HN 0.209 nan 8.280 nan 0.000 0.518 64 T N -1.920 112.790 114.554 0.261 0.000 3.023 64 T HA 0.154 4.505 4.350 0.000 0.000 0.249 64 T C 0.210 174.938 174.700 0.046 0.000 1.050 64 T CA 0.257 62.468 62.100 0.184 0.000 1.088 64 T CB 0.066 69.106 68.868 0.286 0.000 0.946 64 T HN 0.540 nan 8.240 nan 0.000 0.480 65 H N 0.624 119.804 119.070 0.184 0.000 2.637 65 H HA 0.737 5.293 4.556 0.000 0.000 0.363 65 H C -1.128 174.154 175.328 -0.077 0.000 1.131 65 H CA -0.837 55.247 56.048 0.061 0.000 1.183 65 H CB 2.196 32.080 29.762 0.204 0.000 1.637 65 H HN 0.397 nan 8.280 nan 0.000 0.531 66 A N 3.169 125.868 122.820 -0.202 0.000 2.374 66 A HA 0.625 4.945 4.320 0.000 0.000 0.305 66 A C -1.544 175.839 177.584 -0.333 0.000 1.053 66 A CA -0.594 51.355 52.037 -0.146 0.000 0.726 66 A CB 0.627 19.583 19.000 -0.072 0.000 1.229 66 A HN 0.483 nan 8.150 nan 0.000 0.431 67 F N 1.034 121.092 119.950 0.179 0.000 2.507 67 F HA 0.435 4.962 4.527 0.000 0.000 0.328 67 F C 0.354 176.137 175.800 -0.029 0.000 1.136 67 F CA -0.180 57.859 58.000 0.066 0.000 0.930 67 F CB 2.241 41.397 39.000 0.260 0.000 1.166 67 F HN 0.561 nan 8.300 nan 0.000 0.436 68 E N 2.166 122.330 120.200 -0.060 0.000 2.129 68 E HA 0.466 4.816 4.350 0.000 0.000 0.268 68 E C -1.016 175.564 176.600 -0.032 0.000 0.900 68 E CA -0.628 55.743 56.400 -0.048 0.000 0.755 68 E CB 1.869 31.504 29.700 -0.107 0.000 1.117 68 E HN 0.425 nan 8.360 nan 0.000 0.410 69 S N 1.875 117.635 115.700 0.100 0.000 2.449 69 S HA 0.414 4.884 4.470 0.000 0.000 0.310 69 S C -0.356 174.107 174.600 -0.228 0.000 1.096 69 S CA -0.670 57.531 58.200 0.002 0.000 1.095 69 S CB 1.703 64.957 63.200 0.091 0.000 1.007 69 S HN 0.326 nan 8.310 nan 0.000 0.474 70 T N 3.668 117.934 114.554 -0.481 0.000 2.823 70 T HA 0.684 5.034 4.350 0.000 0.000 0.279 70 T C -0.859 173.363 174.700 -0.796 0.000 0.998 70 T CA -0.257 61.587 62.100 -0.428 0.000 0.994 70 T CB 0.319 69.048 68.868 -0.233 0.000 0.960 70 T HN 0.372 nan 8.240 nan 0.000 0.448 71 F N 0.264 120.146 119.950 -0.114 0.000 2.631 71 F HA 0.445 4.972 4.527 0.000 0.000 0.328 71 F C 1.448 177.216 175.800 -0.053 0.000 1.067 71 F CA -1.054 56.889 58.000 -0.094 0.000 0.969 71 F CB 1.537 40.459 39.000 -0.130 0.000 1.332 71 F HN 0.537 nan 8.300 nan 0.000 0.490 72 E N 0.018 120.314 120.200 0.160 0.000 2.474 72 E HA 0.140 4.490 4.350 0.000 0.000 0.194 72 E C -0.398 176.286 176.600 0.141 0.000 1.041 72 E CA 0.276 56.744 56.400 0.114 0.000 0.874 72 E CB 0.496 30.245 29.700 0.083 0.000 0.914 72 E HN 0.539 nan 8.360 nan 0.000 0.498 73 S N -1.449 114.333 115.700 0.135 0.000 2.611 73 S HA 0.246 4.716 4.470 0.000 0.000 0.270 73 S C 0.087 174.685 174.600 -0.004 0.000 1.131 73 S CA -0.936 57.333 58.200 0.115 0.000 0.826 73 S CB 1.463 64.725 63.200 0.103 0.000 1.095 73 S HN -0.110 nan 8.310 nan 0.000 0.461 74 K N 1.108 121.490 120.400 -0.029 0.000 2.057 74 K HA -0.101 4.219 4.320 0.000 0.000 0.207 74 K C 2.420 178.963 176.600 -0.094 0.000 1.049 74 K CA 1.867 58.085 56.287 -0.115 0.000 0.931 74 K CB -0.431 32.036 32.500 -0.055 0.000 0.714 74 K HN 0.759 nan 8.250 nan 0.000 0.440 75 S N 0.352 116.034 115.700 -0.030 0.000 2.382 75 S HA -0.109 4.361 4.470 0.000 0.000 0.228 75 S C 2.236 176.808 174.600 -0.047 0.000 1.027 75 S CA 1.176 59.358 58.200 -0.030 0.000 0.991 75 S CB -0.770 62.434 63.200 0.006 0.000 0.823 75 S HN 0.375 nan 8.310 nan 0.000 0.469 76 G N 1.973 110.757 108.800 -0.026 0.000 2.421 76 G HA2 -0.131 3.829 3.960 0.000 0.000 0.216 76 G HA3 -0.131 3.829 3.960 0.000 0.000 0.216 76 G C 1.393 176.146 174.900 -0.245 0.000 1.171 76 G CA 1.046 46.149 45.100 0.005 0.000 0.775 76 G HN 0.514 nan 8.290 nan 0.000 0.543 77 L N 0.255 121.160 121.223 -0.531 0.000 2.056 77 L HA 0.014 4.354 4.340 0.000 0.000 0.207 77 L C 2.705 179.290 176.870 -0.477 0.000 1.078 77 L CA 2.381 56.612 54.840 -1.015 0.000 0.749 77 L CB -0.675 40.908 42.059 -0.793 0.000 0.901 77 L HN 0.272 nan 8.230 nan 0.000 0.433 78 Q N 0.172 119.815 119.800 -0.261 0.000 2.084 78 Q HA -0.227 4.113 4.340 0.000 0.000 0.202 78 Q C 2.115 178.053 176.000 -0.104 0.000 0.978 78 Q CA 2.120 57.834 55.803 -0.148 0.000 0.844 78 Q CB -0.196 28.485 28.738 -0.095 0.000 0.898 78 Q HN 0.669 nan 8.270 nan 0.000 0.426 79 E N -1.264 118.888 120.200 -0.080 0.000 2.077 79 E HA -0.230 4.120 4.350 0.000 0.000 0.193 79 E C 1.746 178.343 176.600 -0.007 0.000 0.989 79 E CA 1.231 57.614 56.400 -0.028 0.000 0.800 79 E CB -0.339 29.367 29.700 0.010 0.000 0.746 79 E HN 0.490 nan 8.360 nan 0.000 0.452 80 Y N 1.426 121.632 120.300 -0.157 0.000 2.128 80 Y HA -0.239 4.311 4.550 0.000 0.000 0.284 80 Y C 1.938 177.757 175.900 -0.135 0.000 1.154 80 Y CA 1.523 59.550 58.100 -0.122 0.000 1.149 80 Y CB -0.233 38.103 38.460 -0.207 0.000 0.976 80 Y HN -0.048 nan 8.280 nan 0.000 0.505 81 L N -0.071 121.073 121.223 -0.133 0.000 2.131 81 L HA -0.211 4.129 4.340 0.000 0.000 0.210 81 L C 1.388 178.160 176.870 -0.163 0.000 1.092 81 L CA 1.503 56.233 54.840 -0.182 0.000 0.759 81 L CB -0.460 41.537 42.059 -0.102 0.000 0.903 81 L HN 0.235 nan 8.230 nan 0.000 0.435 82 D N -0.633 119.696 120.400 -0.119 0.000 2.340 82 D HA 0.011 4.651 4.640 0.000 0.000 0.220 82 D C 1.034 177.281 176.300 -0.088 0.000 1.039 82 D CA 0.221 54.169 54.000 -0.087 0.000 0.866 82 D CB 0.114 40.879 40.800 -0.059 0.000 0.913 82 D HN 0.252 nan 8.370 nan 0.000 0.523 83 S N -0.232 115.395 115.700 -0.121 0.000 2.580 83 S HA 0.422 4.892 4.470 0.000 0.000 0.274 83 S C 1.406 175.950 174.600 -0.092 0.000 1.329 83 S CA -0.277 57.866 58.200 -0.096 0.000 1.036 83 S CB 2.102 65.240 63.200 -0.103 0.000 0.919 83 S HN 0.062 nan 8.310 nan 0.000 0.515 84 A N 2.578 125.363 122.820 -0.058 0.000 1.969 84 A HA 0.233 4.553 4.320 0.000 0.000 0.218 84 A C 2.310 179.867 177.584 -0.045 0.000 1.169 84 A CA 1.380 53.390 52.037 -0.046 0.000 0.635 84 A CB -1.437 17.546 19.000 -0.029 0.000 0.810 84 A HN 1.294 nan 8.150 nan 0.000 0.445 85 A N -0.338 122.452 122.820 -0.050 0.000 1.898 85 A HA 0.008 4.328 4.320 0.000 0.000 0.216 85 A C 2.093 179.649 177.584 -0.047 0.000 1.181 85 A CA 1.626 53.639 52.037 -0.040 0.000 0.620 85 A CB -0.608 18.369 19.000 -0.038 0.000 0.819 85 A HN 0.635 nan 8.150 nan 0.000 0.442 86 L N -0.011 121.134 121.223 -0.130 0.000 2.012 86 L HA -0.097 4.243 4.340 0.000 0.000 0.210 86 L C 2.672 179.508 176.870 -0.057 0.000 1.073 86 L CA 2.290 57.031 54.840 -0.165 0.000 0.748 86 L CB -0.890 40.902 42.059 -0.445 0.000 0.891 86 L HN 0.350 nan 8.230 nan 0.000 0.431 87 A N -0.584 122.190 122.820 -0.076 0.000 1.908 87 A HA -0.149 4.171 4.320 0.000 0.000 0.218 87 A C 2.425 179.991 177.584 -0.030 0.000 1.181 87 A CA 2.029 54.032 52.037 -0.055 0.000 0.627 87 A CB -1.153 17.814 19.000 -0.055 0.000 0.818 87 A HN 0.600 nan 8.150 nan 0.000 0.445 88 A N -1.491 121.327 122.820 -0.002 0.000 1.929 88 A HA 0.064 4.384 4.320 0.000 0.000 0.216 88 A C 2.052 179.667 177.584 0.052 0.000 1.176 88 A CA 1.316 53.363 52.037 0.017 0.000 0.628 88 A CB -0.638 18.374 19.000 0.022 0.000 0.816 88 A HN 0.696 nan 8.150 nan 0.000 0.444 89 F N 1.028 120.932 119.950 -0.077 0.000 2.102 89 F HA -0.057 4.470 4.527 0.000 0.000 0.298 89 F C 2.464 178.224 175.800 -0.066 0.000 1.105 89 F CA 1.477 59.424 58.000 -0.089 0.000 1.239 89 F CB -0.216 38.666 39.000 -0.197 0.000 0.991 89 F HN 0.242 nan 8.300 nan 0.000 0.474 90 A N -0.048 122.615 122.820 -0.262 0.000 1.972 90 A HA -0.237 4.083 4.320 0.000 0.000 0.219 90 A C 2.062 179.501 177.584 -0.241 0.000 1.169 90 A CA 1.765 53.620 52.037 -0.303 0.000 0.635 90 A CB -1.034 17.891 19.000 -0.125 0.000 0.810 90 A HN 0.603 nan 8.150 nan 0.000 0.446 91 E N -0.624 119.485 120.200 -0.152 0.000 2.086 91 E HA -0.177 4.173 4.350 0.000 0.000 0.200 91 E C 1.952 178.485 176.600 -0.111 0.000 1.012 91 E CA 1.639 57.977 56.400 -0.103 0.000 0.812 91 E CB -0.421 29.247 29.700 -0.053 0.000 0.743 91 E HN 0.516 nan 8.360 nan 0.000 0.453 92 G N -0.960 107.781 108.800 -0.098 0.000 2.453 92 G HA2 -0.169 3.791 3.960 0.000 0.000 0.215 92 G HA3 -0.169 3.791 3.960 0.000 0.000 0.215 92 G C 1.321 176.018 174.900 -0.337 0.000 1.147 92 G CA 0.166 45.248 45.100 -0.029 0.000 0.802 92 G HN 0.336 nan 8.290 nan 0.000 0.535 93 F N 0.847 120.309 119.950 -0.812 0.000 2.149 93 F HA 0.173 4.700 4.527 0.000 0.000 0.294 93 F C 2.434 177.847 175.800 -0.646 0.000 1.095 93 F CA 0.642 57.963 58.000 -1.132 0.000 1.276 93 F CB 0.092 38.185 39.000 -1.512 0.000 1.023 93 F HN -0.026 nan 8.300 nan 0.000 0.480 94 L N 0.553 121.501 121.223 -0.459 0.000 2.042 94 L HA -0.160 4.180 4.340 0.000 0.000 0.210 94 L C -0.768 175.899 176.870 -0.337 0.000 1.076 94 L CA 1.123 55.729 54.840 -0.390 0.000 0.749 94 L CB -2.075 39.849 42.059 -0.225 0.000 0.893 94 L HN 0.129 nan 8.230 nan 0.000 0.432 95 P HA -0.128 nan 4.420 nan 0.000 0.228 95 P C 1.438 178.621 177.300 -0.194 0.000 1.151 95 P CA 1.268 64.254 63.100 -0.191 0.000 0.770 95 P CB -0.213 31.407 31.700 -0.133 0.000 0.786 96 T N -4.062 110.321 114.554 -0.285 0.000 3.088 96 T HA 0.082 4.432 4.350 0.000 0.000 0.259 96 T C 0.640 175.239 174.700 -0.167 0.000 1.122 96 T CA 0.177 62.171 62.100 -0.176 0.000 1.095 96 T CB -0.642 68.140 68.868 -0.142 0.000 0.930 96 T HN -0.027 nan 8.240 nan 0.000 0.508 97 L N 2.681 123.704 121.223 -0.333 0.000 2.276 97 L HA 0.400 4.740 4.340 0.000 0.000 0.286 97 L C 1.608 178.348 176.870 -0.216 0.000 1.061 97 L CA -0.552 54.064 54.840 -0.372 0.000 0.807 97 L CB 1.442 43.224 42.059 -0.461 0.000 1.177 97 L HN 0.258 nan 8.230 nan 0.000 0.429 98 S N 1.649 117.241 115.700 -0.180 0.000 2.458 98 S HA 0.072 4.542 4.470 0.000 0.000 0.223 98 S C 0.555 175.072 174.600 -0.139 0.000 1.019 98 S CA -0.067 58.056 58.200 -0.128 0.000 0.937 98 S CB 0.217 63.360 63.200 -0.095 0.000 0.788 98 S HN 0.735 nan 8.310 nan 0.000 0.511 99 Q N 0.215 119.913 119.800 -0.169 0.000 2.397 99 Q HA 0.658 4.998 4.340 0.000 0.000 0.275 99 Q C -1.192 174.825 176.000 0.028 0.000 1.090 99 Q CA -0.718 55.010 55.803 -0.124 0.000 0.809 99 Q CB 2.507 31.011 28.738 -0.390 0.000 1.362 99 Q HN 0.364 nan 8.270 nan 0.000 0.431 100 R N 2.049 122.648 120.500 0.167 0.000 2.508 100 R HA 0.553 4.893 4.340 0.000 0.000 0.283 100 R C -2.265 174.150 176.300 0.191 0.000 1.120 100 R CA -0.405 55.795 56.100 0.166 0.000 0.958 100 R CB 1.160 31.475 30.300 0.026 0.000 1.215 100 R HN 0.735 nan 8.270 nan 0.000 0.427 101 L N 5.254 126.543 121.223 0.111 0.000 2.381 101 L HA 0.660 5.000 4.340 0.000 0.000 0.274 101 L C -1.582 175.278 176.870 -0.016 0.000 0.988 101 L CA -0.876 53.953 54.840 -0.018 0.000 0.824 101 L CB 2.083 43.978 42.059 -0.274 0.000 1.263 101 L HN 0.473 nan 8.230 nan 0.000 0.410 102 V N 6.304 126.233 119.914 0.026 0.000 2.495 102 V HA 0.539 4.659 4.120 0.000 0.000 0.298 102 V C -0.392 175.736 176.094 0.058 0.000 1.031 102 V CA -0.477 61.846 62.300 0.039 0.000 0.871 102 V CB 1.890 33.775 31.823 0.103 0.000 0.988 102 V HN 0.656 nan 8.190 nan 0.000 0.432 103 I N 3.391 124.009 120.570 0.080 0.000 2.569 103 I HA 0.547 4.718 4.170 0.000 0.000 0.290 103 I C -1.454 174.823 176.117 0.267 0.000 1.088 103 I CA -0.331 61.064 61.300 0.157 0.000 1.047 103 I CB 2.071 40.140 38.000 0.114 0.000 1.237 103 I HN 0.584 nan 8.210 nan 0.000 0.421 104 D N 7.523 128.063 120.400 0.233 0.000 2.248 104 D HA 0.552 5.192 4.640 0.000 0.000 0.246 104 D C -1.506 174.902 176.300 0.179 0.000 1.027 104 D CA 0.221 54.294 54.000 0.121 0.000 0.853 104 D CB 1.892 42.718 40.800 0.043 0.000 1.243 104 D HN 0.475 nan 8.370 nan 0.000 0.462 105 Y N -1.967 118.272 120.300 -0.102 0.000 2.604 105 Y HA 0.485 5.035 4.550 0.000 0.000 0.331 105 Y C -1.041 174.709 175.900 -0.250 0.000 1.158 105 Y CA -1.546 56.464 58.100 -0.149 0.000 1.056 105 Y CB 0.463 38.890 38.460 -0.056 0.000 1.330 105 Y HN 0.110 nan 8.280 nan 0.000 0.457 106 F N 2.107 121.956 119.950 -0.168 0.000 2.506 106 F HA 0.273 4.800 4.527 0.000 0.000 0.351 106 F C 0.540 176.157 175.800 -0.305 0.000 1.136 106 F CA -0.264 57.498 58.000 -0.395 0.000 1.298 106 F CB 0.649 39.131 39.000 -0.863 0.000 1.145 106 F HN 0.380 nan 8.300 nan 0.000 0.593 107 L N 4.782 126.019 121.223 0.023 0.000 2.389 107 L HA 0.168 4.508 4.340 0.000 0.000 0.265 107 L C -0.526 176.405 176.870 0.101 0.000 1.167 107 L CA -0.425 54.462 54.840 0.079 0.000 1.045 107 L CB -0.797 41.302 42.059 0.066 0.000 1.351 107 L HN 0.524 nan 8.230 nan 0.000 0.419 108 Y N 0.000 120.404 120.300 0.173 0.000 2.660 108 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 108 Y CA 0.000 58.157 58.100 0.096 0.000 1.940 108 Y CB 0.000 38.513 38.460 0.089 0.000 1.050 108 Y HN 0.000 nan 8.280 nan 0.000 0.758